N-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(2-oxoethyl)acetamide

C40H62N2O7 — CID 88894908

IUPACN-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(2-oxoethyl)acetamide
SMILESCC(=O)N(CC=O)CC1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)C(O[C@H]5CN(C(=O)CC6CC6)CCO5)CCC45CC35CCC21C
InChIInChI=1S/C40H62N2O7/c1-24-19-27(21-41(15-17-43)25(2)44)48-34-33(24)37(5)13-14-40-23-39(40)12-11-30(36(3,4)28(39)9-10-29(40)38(37,6)35(34)46)49-32-22-42(16-18-47-32)31(45)20-26-7-8-26/h17,24,26-30,32-35,46H,7-16,18-23H2,1-6H3/t24-,27?,28+,29?,30?,32+,33+,34?,35+,37?,38-,39?,40?/m1/s1
InChIKeyJFQWBQVBMMOMNE-SWTHYYDUSA-N
MW682.94 g/mol
LogP5.22
Rot. Bonds8

About N-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(2-oxoethyl)acetamide

N-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(2-oxoethyl)acetamide (PubChem CID 88894908) has the molecular formula C40H62N2O7 and a molecular weight of 682.94 g/mol. Its IUPAC name is N-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(2-oxoethyl)acetamide.

Molecular Properties

Compound NameN-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(2-oxoethyl)acetamide
PubChem CID88894908
Molecular FormulaC40H62N2O7
Molecular Weight682.94 g/mol
Exact Mass682.46
IUPAC NameN-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(2-oxoethyl)acetamide
SMILESCC(=O)N(CC=O)CC1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)C(O[C@H]5CN(C(=O)CC6CC6)CCO5)CCC45CC35CCC21C
InChIInChI=1S/C40H62N2O7/c1-24-19-27(21-41(15-17-43)25(2)44)48-34-33(24)37(5)13-14-40-23-39(40)12-11-30(36(3,4)28(39)9-10-29(40)38(37,6)35(34)46)49-32-22-42(16-18-47-32)31(45)20-26-7-8-26/h17,24,26-30,32-35,46H,7-16,18-23H2,1-6H3/t24-,27?,28+,29?,30?,32+,33+,34?,35+,37?,38-,39?,40?/m1/s1
InChIKeyJFQWBQVBMMOMNE-SWTHYYDUSA-N
XLogP5.22
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.94
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(2-oxoethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(2-oxoethyl)acetamide?
The IUPAC name of N-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(2-oxoethyl)acetamide (CID 88894908) is N-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(2-oxoethyl)acetamide.
What is the SMILES notation for N-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(2-oxoethyl)acetamide?
The canonical SMILES for N-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(2-oxoethyl)acetamide is CC(=O)N(CC=O)CC1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)C(O[C@H]5CN(C(=O)CC6CC6)CCO5)CCC45CC35CCC21C.
What is the InChIKey of N-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(2-oxoethyl)acetamide?
The InChIKey is JFQWBQVBMMOMNE-SWTHYYDUSA-N. The full InChI is InChI=1S/C40H62N2O7/c1-24-19-27(21-41(15-17-43)25(2)44)48-34-33(24)37(5)13-14-40-23-39(40)12-11-30(36(3,4)28(39)9-10-29(40)38(37,6)35(34)46)49-32-22-42(16-18-47-32)31(45)20-26-7-8-26/h17,24,26-30,32-35,46H,7-16,18-23H2,1-6H3/t24-,27?,28+,29?,30?,32+,33+,34?,35+,37?,38-,39?,40?/m1/s1.
What are the key properties of N-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(2-oxoethyl)acetamide?
N-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(2-oxoethyl)acetamide has a molecular weight of 682.94 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(2-oxoethyl)acetamide is sourced from PubChem (CID 88894908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).